tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate

C29H29F3N4O4 — CID 163539221

About tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate

tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 163539221) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate
• PubChem CID: 163539221
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate
• SMILES: Cc1ccc(F)cc1Oc1cc(N(CC(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(N)=O)c(C)c3)n2c1
• InChI: InChI=1S/C29H29F3N4O4/c1-16-6-8-19(30)11-24(16)39-20-12-22(36(15-25(31)32)28(38)40-29(3,4)5)27-34-13-23(35(27)14-20)18-7-9-21(26(33)37)17(2)10-18/h6-14,25H,15H2,1-5H3,(H2,33,37)
• InChIKey: DZPUJQUJBKMORN-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate?

The IUPAC name of tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate (CID 163539221) is tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate is Cc1ccc(F)cc1Oc1cc(N(CC(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(N)=O)c(C)c3)n2c1.

What is the InChIKey of tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate?

The InChIKey is DZPUJQUJBKMORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-16-6-8-19(30)11-24(16)39-20-12-22(36(15-25(31)32)28(38)40-29(3,4)5)27-34-13-23(35(27)14-20)18-7-9-21(26(33)37)17(2)10-18/h6-14,25H,15H2,1-5H3,(H2,33,37).

What are the key properties of tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate?

tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 554.57 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-carbamoyl-3-methylphenyl)-6-(5-fluoro-2-methylphenoxy)imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 163539221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).